MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02327744

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OCCNC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C10H14N2O2/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6965 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.69957	SlogP: 1.10882	Reactive groups: 0

Topological Properties
Globularity: 0.0341713	Sterimol/B1: 2.08355	Sterimol/B2: 2.80526	Sterimol/B3: 3.31685
Sterimol/B4: 6.46977	Sterimol/L: 13.5652

Surface and Volume Properties
Accessible surface: 425.043	Positive charged surface: 300.29	Negative charged surface: 124.753	Volume: 193.625
Hydrophobic surface: 309.843	Hydrophilic surface: 115.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.